2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

C24H37N5O10S2 — CID 138504026

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 138504026) has the molecular formula C24H37N5O10S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 138504026
• Molecular Formula: C24H37N5O10S2
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.20
• IUPAC Name: 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CCCCCCOC(=O)C(C)(C)COS(=O)(=O)N1C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)[C@@H]1C
• InChI: InChI=1S/C24H37N5O10S2/c1-7-8-9-10-11-37-21(34)23(3,4)13-38-41(35,36)29-14(2)16(19(29)31)27-18(30)17(15-12-40-22(25)26-15)28-39-24(5,6)20(32)33/h12,14,16H,7-11,13H2,1-6H3,(H2,25,26)(H,27,30)(H,32,33)/t14-,16-/m0/s1
• InChIKey: HMNVALFJRGXIRG-HOCLYGCPSA-N
• XLogP: 1.44
• TPSA: 216.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid (CID 138504026) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is CCCCCCOC(=O)C(C)(C)COS(=O)(=O)N1C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)[C@@H]1C.

What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is HMNVALFJRGXIRG-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H37N5O10S2/c1-7-8-9-10-11-37-21(34)23(3,4)13-38-41(35,36)29-14(2)16(19(29)31)27-18(30)17(15-12-40-22(25)26-15)28-39-24(5,6)20(32)33/h12,14,16H,7-11,13H2,1-6H3,(H2,25,26)(H,27,30)(H,32,33)/t14-,16-/m0/s1.

What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid?

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 619.72 g/mol, XLogP of 1.44, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-1-(3-hexoxy-2,2-dimethyl-3-oxopropoxy)sulfonyl-2-methyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 138504026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).